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Resolving Contradictory Estimates of Band Gaps of Bulk PdSe2: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study

arXiv

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arXiv 2025年

作者： Florio, Fred Camarasa-Gómez, María Ohad, Guy Naveh, Doron Kronik, Leeor Ramasubramaniam, Ashwin Department of Mechanical and Industrial Engineering University of Massachusetts Amherst AmherstMA01003 United States Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth7610001 Israel Institute for Nanotechnology and Advanced Materials Bar-Ilan University Ramat Gan52900 Israel Materials Science and Engineering Graduate Program University of Massachusetts Amherst AmherstMA01003 United States

Palladium diselenide (PdSe2)—a layered van der Waals material—is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the infrared through the visible range as a function of the number of layers. However, there continues to be disagreement over the precise nature and value of the optical band gap of bulk PdSe2, owing to the rather small value of this gap that complicates experimental measurements and their interpretation. Here, we design and employ a Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional to investigate the electronic bandstructures and optical absorption spectra of bulk and monolayer PdSe2. In particular, we account carefully for the finite exciton center-of-mass momentum within a time-dependent WOT-SRSH framework to calculate the indirect optical gap and absorption onset accurately. Our results agree well with the best available photoconductivity measurements, as well as with state-of-the-art many-body perturbation theory calculations, confirming that bulk PdSe2 has an optical gap in the mid-infrared (upper-bound of 0.44 eV). More generally, this work further bolsters the utility of the WOT-SRSH approach for predictive modeling of layered semiconductors. Copyright © 2025, The Authors. All rights reserved.

关键词： Layered semiconductors

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Al–20Sn–1Cu self-lubricating alloy: Correlations between microstructure coarsening, mechanical, and application properties

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Journal of materials Research and Technology 2025年 36卷 7284-7303页

作者： Sarah De Albuquerque Vinicius Leme Andrade Rodrigo V. Reyes Guillaume Reinhart Danielle Cristina Camilo Magalhães Henri Nguyen-Thi José Eduardo Spinelli Aix Marseille Univ Université de Toulon CNRS IM2NP Marseille France Federal University of São Carlos Graduate Program in Materials Science and Engineering 13565-905 São Carlos SP Brazil Department of Materials Engineering Federal University of São Carlos 13565-905 São Carlos SP Brazil

This study investigated the microstructure, microhardness, tensile strength, and dry wear behavior of the cast Al–20Sn–1Cu alloy (wt. %), focusing on the relationship between β-Sn phase morphology and the results. The Al–Sn–Cu alloys have been shown to be promising for plain bearing applications due to their self-lubricating properties. However, those alloys exhibit peculiar behaviors contrary to the classical Archard equation, which relates hardness to wear resistance, or to the typical behavior of metallic alloys, where increasing strength generally leads to a reduction in ductility. This can be attributed to the morphology, fraction and distribution of the β-Sn phase, a component of low hardness and strength but essential for self-lubricating functionality. In this study, the Al–20Sn–1Cu alloy solidified under a wide range of cooling rates varying from 1.0 to 28.9 °C/s was investigated. Dendritic spacing was measured using an automated method proposed in this study. The results showed that more refined samples had better tensile properties but compromised wear behavior. When the microstructure was refined up to dendritic spacing of 15.7 μm, a good combination between strength and ductility was achieved: a tensile strength of 72 MPa and an elongation of 14 % were obtained. These results can be explained by the increased contact area between the α-Al and β-Sn phases, which favors a strain hardening mechanism. However, these samples have very small β-Sn particles, which are insufficient to form an effective lubricating layer, resulting in severe wear due to adhesion. Despite that, it achieved a lower wear coefficient compared to other self-lubricating alloys reported in the literature.

关键词： Al-alloys Self-lubricating alloys Solidification Microstructure Wear Mechanical properties

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Corrigendum to "Effect of cell imprinting on viability and drug susceptibility of breast cancer cells to doxorubicin" [Acta Biomaterialia, 2020, 113, 119-129] (Acta Biomaterialia (2020) 113 (119–129), (S1742706120303287), (10.1016/***.2020.06.007))

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Acta Biomaterialia 2025年 198卷 571-572页

作者： Shahriyari, Fatemeh Janmaleki, Mohsen Sharifi, Shahriar Hesar, Milad Eyvazi Hoshian, Sasha Taghiabadi, Reza Razaghian, Ahmad Ghadiri, Majid Peirovi, Afshin Mahmoudi, Morteza Nezhad, Amir Sanati Khademhosseini, Ali Division of Engineering in Medicine Department of Medicine Brigham and Women's Hospital Harvard Medical School CambridgeMA United States Division of Health Sciences & Technology Harvard-Massachusetts Institute of Technology Massachusetts Institute of Technology CambridgeMA United States Department of Materials Engineering Faculty of Engineering Imam Khomeini International University Qazvin Iran Biomedical Engineering Graduate Program University of Calgary Canada Precision Health Program and Department of Radiology Michigan State University East LansingMI48824 United States RWTH Aachen University Templergraben 55 Aachen52062 Germany Department of Chemistry and Materials Science Aalto University School of Chemical Engineering Espoo Finland Department of Mechanical Engineering Faculty of Engineering Imam Khomeini International University Qazvin Iran Nano-Biotechnology Department Pasteur Institute of Iran Tehran Iran Departments of Bioengineering Chemical and Biomolecular Engineering and Radiological Sciences Center for Minimally Invasive Therapeutics California NanoSystems Institute University of California – Los Angeles Los AngelesCA United States Terasaki Institute for Biomedical Innovation Los AngelesCA United States

The authors regret to report that the images for panels h (Plain PDMS) and I (MCF7-imprinted PDMS) in Fig. 3 were mistakenly taken from the same dataset, resulting in the omission of the correct image in panel h for the Plain PDMS day 7 image. We sincerely apologize for this error. For an accurate representation, please see the corrected Fig. 3 provided here along with its original figure caption. This does not affect the validity of the statistical analyses or the overall conclusions drawn from the study. © 2025

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Nonsaturated large magnetoresistance and transport dynamics in a n-doped cryogenic WSe2 field-effect device

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Physical Review B 2025年第12期111卷 125307-125307页

作者： Wei-Chen Lin Ching-Chen Yeh Jia-Zhu Zou Nhat Anh Nguyen Phan Inayat Uddin Hai Yen Le Thi Kenji Watanabe Takashi Taniguchi Gil-Ho Kim Department of Engineering and System Science National Tsing Hua University Hsinchu 300 Taiwan Taiwan International Graduate Program Academia Sinica Taipei 115 Taiwan Department of Physics National Taiwan University Taipei 106 Taiwan Department of Electrical and Computer Engineering Sungkyunkwan University (SKKU) Suwon 164 Republic of Korea Sungkyunkwan Advanced Institute of Nano Technology (SAINT) Sungkyunkwan University (SKKU) Suwon 16419 Republic of Korea Research Center for Electronic and Optical Materials National Institute for Materials Science 1-1 Namiki Tsukuba 305-0044 Japan Research Center for Materials Nanoarchitectonics National Institute for Materials Science 1-1 Namiki Tsukuba 305-0044 Japan

Interest in the two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) continues to intensify, driven by their suitable band gaps to supplant silicon as next-generation semiconductor materials. Among various TMDs, tungsten diselenide (WSe2) is renowned for its superior electrical properties in carrier density and mobility under ambient conditions. Despite its notable attributes, the behavior of monolayer WSe2 in the electron-doped regime under cryogenic conditions remains largely uncharted, particularly concerning its magnetotransport properties. In this study, we reveal the transport mechanisms of monolayer WSe2 from high temperatures down to the cryogenic regime. As evident by Efros–Shklovskii variable-range hopping (E-S VRH) in the cryogenic regime, strong Coulomb interactions arise between electrons. Above 8 K, an uncommon nonsaturated quadratic large magnetoresistance (MR) can be explained by the wave-function shrinkage model, which is consistent with the E-S VRH transport mechanism. Notably, the nonsaturated quadratic large MR shows a magnitude up to 1740% at 13 T. These findings underscore the potential applications for monolayer WSe2 in cryogenic field-effect devices, magnetic sensors, and memory devices and mark a significant advance in magnetotransport research.

关键词： Monolayers

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Prediction of enthalpy of vaporization for particulate matter through molecular dynamics using OPLS force field

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Journal of Aerosol science 2025年 188卷

作者： Jeong, Seung Weon Kim, Yeonseo Lim, Hyung-Kyu Chan Kim, Min Song, Chul Han Lee, Sangheon Department of Chemical Engineering and Materials Science Ewha Womans University 52 Ewhayeodae-gil Seodaemun-gu Seoul03760 Korea Republic of Graduate Program in System Health Science and Engineering Ewha Womans University 52 Ewhayeodae-gil Seodaemun-gu Seoul03760 Korea Republic of Division of Chemical Engineering and Bioengineering Kangwon National University Chuncheon Gangwon-do24341 Korea Republic of Department of Chemical Engineering Jeju National University Jeju63243 Korea Republic of Gwangju Institute of Science and Technology Gwangju61005 Korea Republic of

Chemical pollutant molecules dispersed in the atmosphere in the form of particulate matter are harmful to humans. Accurate data sets on the volatility of particulate matter components are required to address the ongoing issues of air pollution, as volatility determines the distribution of particulate components between gas and particle phases. Herein, we estimate the volatility for representative components of particulate matter by calculating the enthalpy of vaporization using molecular dynamics simulations. Compared with conventional static prediction methods such as Hansen solubility parameter and conductor-like screening model methods, the molecular dynamics method proves to effectively and accurately predict enthalpies of vaporization for a wide range of particulate matter components without additional parameter optimization. Using the molecular dynamics approach, we calculate enthalpies of vaporization for 71 representative organic species that could be primary particulate matter sources. The predicted enthalpy of vaporization values can be used as a fundamental data set for future air quality modeling and scientific understanding of the formation of particulate matter. Given the limitations in experimentally characterizing the volatility of various components in particulate matter, we envisage that our dynamical method based on the evaluation of intermolecular interactions can also be used to study the dynamics associated with the formation of particulate matter in addition to providing thermodynamic data. © 2025 Elsevier Ltd

关键词： Air quality

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Early and advanced crystallization stages in lithia-alumina-silica glasses nucleated by ZrO2

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Ceramics International 2025年

作者： Revelo, Raúl Julián Souza, Mauricio Lima Pena, Rafaella Bartz Yoshida, Satoshi Zanotto, Edgar Dutra Federal University of São Carlos Graduate Program in Materials Science and Engineering SP São Carlos13565-905 Brazil São Carlos Institute of Physics University of São Paulo SP São Carlos13566-590 Brazil Materials Integration Laboratories AGC Inc 1-1 Suehiro-Cho Tsurumi-Ku Kanagawa Yokohama230-0045 Japan

ZrO2 is one of the most effective and widely used nucleating agents in various families of glass-ceramics;however, its detailed mechanism remains a subject of debate. Understanding its nucleation mechanism requires a thorough analysis of microstructural evolution and the identification of factors influencing this process. This study investigates the effects of ZrO2 incorporation on the internal nucleation and microstructural evolution in stoichiometric LAS (Li2O·Al2O3·nSiO2) glass-ceramics of varying composition. Glasses with different SiO2 molar ratios (n = 2, 4, 5, and 6) were prepared with ZrO2 additions of 3.0 and 3.5 mol%. Several thermal treatments were employed, followed by characterization using XRD, SEM, STEM, and Raman spectroscopy. The results indicate that a minimum of 3.5 mol% ZrO2 is required to induce internal nucleation in LAS glasses with n = 4, 5, and 6. In these compositions, Zr-enriched regions formed through liquid-liquid phase separation serve as preferential sites for ZrO2 crystal precipitation, which subsequently induces the nucleation of β-quartz solid solution. Upon further treatment at higher temperatures, this metastable phase transforms into β-spodumene or its solid solution. As expected, increasing SiO2 content enhances glass network polymerization, as evidenced by the increased presence of Q3 species in Raman spectroscopy, leading to higher characteristic temperatures of glass transition and peak crystallization in DSC analyses. A higher SiO2 content results in fewer but larger crystals, whereas a lower SiO2 content promotes a higher number density of crystals within the glass matrix. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Glass ceramics

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Osteogenic Potential of 3D-Printed Porous Poly(lactide-co-trimethylene carbonate) Scaffolds Coated with Mg-Doped Hydroxyapatite

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ACS Applied materials and Interfaces 2025年第21期17卷 31411-31433页

作者： Aydin, Mehmet Serhat Nicolae, Carmen-Valentina Campodoni, Elisabetta Mohamed-Ahmed, Samih Kadousaraei, Masoumeh Jahani Yassin, Mohammed Ahmed Gjerde, Cecilie Sandri, Monica Stancu, Izabela-Cristina Rashad, Ahmad Mustafa, Kamal Center of Translational Oral Research (TOR) Department of Clinical Dentistry University of Bergen Bergen 5009 Norway Advanced Polymer Materials Group Faculty of Chemical Engineering and Biotechnologies National University of Science and Technology Politehnica Bucharest Bucharest 011061 Romania Institute of Science Technology and Sustainability for Ceramics (ISSMC-CNR) Ravenna Faenza 48018 Italy Faculty of Medical Engineering National University of Science and Technology Politehnica Bucharest Bucharest 011061 Romania Bioengineering Graduate Program University of Notre Dame Notre Dame 46556 IN United States

Extrusion-based 3D printing of thermoplastic polymers presents significant potential for bone tissue engineering. However, a key limitation is the frequent absence of filament porosity and the inherent osteoconductive properties. This study addresses these challenges by fabricating poly(lactide-co-trimethylene carbonate) (PLATMC) scaffolds with dual-scale porosity: macroporosity achieved through controlled filament spacing and microporosity introduced via NaCl leaching. The inclusion of NaCl generated rough, porous surfaces that were well-suited for dip-coating with magnesium-carbonate-doped hydroxyapatite (MgCHA), thereby imparting osteoconductive functionality. Thermal analysis revealed that salt incorporation had minimal impact on the polymer’s thermal stability. Rheological studies and computational modeling indicated that NaCl reduced the viscosity under shear, leading to enhanced printability and faster extrusion speeds. After leaching, the scaffolds exhibited approximately 34% microporosity, which significantly increased water uptake and swelling capacity, despite the roughened surfaces slightly elevating hydrophobicity. The mechanical properties of PLATMC (with nonporous filaments) and p-PLATMC (with porous filaments) scaffolds showed a modulus of elasticity of 566 ± 118 and 101 ± 20 MPa, respectively, with strain values of 178 ± 54% and 84 ± 28%. Biological evaluations highlighted the compatibility of the p-PLATMC scaffolds. Cell viability and proliferation assays confirmed sustained cellular interaction over a 14 day period. Notably, alkaline phosphatase (ALP) activity was elevated in the porous scaffolds, and the MgCHA coating significantly enhanced mineral deposition by day 28, suggesting improved osteogenic potential. In conclusion, this study presents a robust strategy for fabricating 3D-printed PLATMC scaffolds with integrated filament porosity, offering a viable platform for osteoconductive coatings in bone tissue engineering applications. © 2025 The

关键词： bone tissue engineering magnesium doped-hydroxyapatite microporosity polymeric scaffolds surface modification

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Effect of double coating on microencapsulation of levofloxacin using the particles from gas-saturated solutions process as a controlled-release system

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Discover Chemistry 2025年第1期2卷 1-13页

作者： Sharmin, Tanjina Takeshita, Toshihiro Ouchi, Mikio Yoshida, Koji Znad, Hussein Saptoro, Agus Sarker, Zaidul Islam Irie, Keiichi Satho, Tomomitsu Nioh, Atsushi Masuda, Takaaki Muneyoshi, Yuuki Terayama, Suzuko Mishima, Kenji Department of Chemical Engineering Faculty of Engineering Fukuoka University Fukuoka Japan Research Institute of Composite Materials Fukuoka University Fukuoka Japan Resource Circulation Faculty of Environmental Engineering Fukuoka University Fukuoka Japan Faculty of Sciences Fukuoka University Fukuoka Japan Western Australian School of Mines: Minerals Energy and Chemical Engineering Faculty of Science and Engineering Curtin University Perth Australia Department of Chemical Engineering Faculty of Engineering Curtin Malaysia Graduate School Miri Sarawak Malaysia Department of State Program and Food Science Northern Marianas College Saipan USA Faculty of Pharmaceutical Sciences Fukuoka University Fukuoka Japan Yokohama Research Center Pola Chemical Industries Yokohama Japan

A novel double-coating technique was employed to encapsulate levofloxacin (LVF), a potent antibacterial drug, using the particles from gas-saturated solutions (PGSS) process to achieve extended release. The primary coating utilized glyceryl tristearate (GT), a lipid with a high melting point (72 °C), followed by a secondary coating with trimyristin (TM), a lipid with a lower melting point (52 °C). For comparison, a single-coating approach was also explored, using the biocompatible polymer poly-(ε-caprolactone) (PCL). The resulting particles were characterized for their shape, size, and LVF encapsulation efficiency, with confirmation of LVF entrapment provided by Fourier transform infrared (FTIR) spectroscopy, and X‐ray powder diffraction (XRD) analysis. The particles, with an average diameter of 95.3 ± 16.5 μm, exhibited an encapsulation efficiency of up to 92.1 ± 2.5%. Furthermore, in vitro release studies revealed that the double-coated microcapsules effectively suppressed the initial burst release and provided controlled, extended release of LVF (t30D = 36.3%), demonstrating the efficiency of this encapsulation method for prolonged drug delivery.

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A novel liquid-phase plasma discharge process for single-step emulsification and continuous biodiesel production

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Fuel 2025年 400卷

作者： Palm, Maíra O. Pavani, Lucas Y. Senff, Luciano Duarte, Diego A. Catapan, Rafael C. Graduate Program in Mechanical Science and Engineering (PPGECM) Federal University of Santa Catarina SC Joinville 89219-600 Brazil Graduate Program in Material Science and Engineering (PGMAT) Federal University of Santa Catarina SC Florianópolis 88040-900 Brazil Physics Graduate Program (PPGF) Santa Catarina State University SC Joinville 89219-710 Brazil Graduate Program in Mechanical Engineering (POSMEC) Federal University of Santa Catarina SC Florianópolis 88040-900 Brazil

Plasma-assisted transesterification has emerged as a promising advanced method for biodiesel production, offering reduced reaction times and enhanced ester yields. Unlike conventional thermal processes, plasma technology operates at room temperature, supplying required energy through electrical discharge. However, in the absence of thermal energy, mass transfer limitations often necessitate a preliminary mixing step. This study introduces a novel liquid-phase plasma discharge process that simultaneously emulsifies reactants and enables continuous biodiesel production in a single step, eliminating the need for prior mixing. Optical microscopy and spectrophotometry techniques confirmed the formation of a stable, monodisperse emulsion of oil and methanol. Key factors influencing biodiesel synthesis included catalyst concentration, discharge voltage, and their interactions with reaction time. The optimized conditions of 15 min of reaction, 7.8 kV discharge voltage, and 1 % sodium methoxide resulted in a biodiesel with 97.9 % methyl ester content. This approach demonstrates the potential of plasma technology for efficient and sustainable biodiesel production. © 2025 Elsevier Ltd

关键词： Biodiesel Emulsification Liquid-phase plasma discharge Transesterification

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Thermally treated granite slurry waste as a mitigating agent for sisal fiber mineralization in fiber-cement composites

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International Journal of Applied Ceramic Technology 2025年

作者： Gutiérrez, Maximo A. U. da Silveira, Thamires A. Ribeiro, Felipe V. Aramburu, Arthur B. Gomes, Cristian C. Gonçalves, Margarete R. F. Delucis, Rafael A. Post-Graduate Program in Materials Science and Engineering Federal University of Pelotas Pelotas Brazil Wood Industry Engineering Federal University of Pelotas Pelotas Brazil Post-Graduate Program in Mining Metallurgical and Materials Engineering Federal University of Rio Grande do Sul Porto Alegre Brazil

This study explores the use of thermally treated granite slurry waste to mitigate the mineralization of sisal fibers in fiber-cement composites. Granite waste was thermally treated at 600°C and 900°C, and the treated materials were analyzed using X-ray fluorescence (XRF), Fourier transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA). Sisal fibers, alkali-treated with 1.7% NaOH, were incorporated into fiber-cement composites, where 15% and 30% of the cement was replaced by treated and untreated granite. Composites with 15% of granite treated at 600°C and 900°C showed improvements in compressive strength of up to 12% and 18%, respectively, compared to the control. The flexural strength increased by 10% with 15% granite treated at 900°C. However, the untreated granite at 30% replacement increased porosity by 25% and water absorption by 18%, negatively affecting the mechanical properties. Aging tests showed a 40% loss in compressive strength, while composites with 30% granite treated at 900°C maintained their flexural strength, making them more durable. These findings highlight the potential of thermally treated granite waste to enhance the sustainability and performance of fiber-cement composites in construction. © 2025 The Author(s). International Journal of Applied Ceramic Technology published by Wiley Periodicals LLC on behalf of American Ceramics Society.

关键词： Machinability

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